(3R)-1-butanoyl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide

C21H25N3O2 — CID 92586217

IUPAC(3R)-1-butanoyl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCCC(=O)N1CC[C@@](Cc2ccc(-c3ccncc3)cc2)(C(N)=O)C1
InChIInChI=1S/C21H25N3O2/c1-2-3-19(25)24-13-10-21(15-24,20(22)26)14-16-4-6-17(7-5-16)18-8-11-23-12-9-18/h4-9,11-12H,2-3,10,13-15H2,1H3,(H2,22,26)/t21-/m0/s1
InChIKeyPOBQDASHYZDBST-NRFANRHFSA-N
MW351.45 g/mol
LogP2.80
Rot. Bonds6

About (3R)-1-butanoyl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3R)-1-butanoyl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92586217) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (3R)-1-butanoyl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-butanoyl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID92586217
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(3R)-1-butanoyl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCCC(=O)N1CC[C@@](Cc2ccc(-c3ccncc3)cc2)(C(N)=O)C1
InChIInChI=1S/C21H25N3O2/c1-2-3-19(25)24-13-10-21(15-24,20(22)26)14-16-4-6-17(7-5-16)18-8-11-23-12-9-18/h4-9,11-12H,2-3,10,13-15H2,1H3,(H2,22,26)/t21-/m0/s1
InChIKeyPOBQDASHYZDBST-NRFANRHFSA-N
XLogP2.80
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-butanoyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92586361
(3R)-1-propanoyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92584958
1-butanoyl-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110229625
1-butanoyl-4-[(2-pyridin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083470
1-(2-phenoxyacetyl)-4-[(4-pyridin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 92620724
(3R)-1-butanoyl-N-ethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92586394
(3S)-1-(2-ethylbutanoyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92585837
(3R)-1-[2-(4-methoxyphenyl)acetyl]-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92595440
(3S)-1-(3-cyclopentylpropanoyl)-3-[(4-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92570850
1-[(4-fluorophenyl)methyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232340
(3S)-1-butanoyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92586379
1-[(3,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232347

Frequently Asked Questions

What is the IUPAC name of (3R)-1-butanoyl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-butanoyl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92586217) is (3R)-1-butanoyl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-butanoyl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-butanoyl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide is CCCC(=O)N1CC[C@@](Cc2ccc(-c3ccncc3)cc2)(C(N)=O)C1.
What is the InChIKey of (3R)-1-butanoyl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is POBQDASHYZDBST-NRFANRHFSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-2-3-19(25)24-13-10-21(15-24,20(22)26)14-16-4-6-17(7-5-16)18-8-11-23-12-9-18/h4-9,11-12H,2-3,10,13-15H2,1H3,(H2,22,26)/t21-/m0/s1.
What are the key properties of (3R)-1-butanoyl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
(3R)-1-butanoyl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-butanoyl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92586217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).